Linear and nonlinear optical properties of expanded porphyrins: a DMRG study

We study absorption spectra and two photon absorption coefficient of expanded porphyrins (EPs) by the density matrix renormalization group (DMRG) technique. We employ the Pariser-Parr-Pople (PPP) Hamiltonian which includes long-range electron-electron interactions. We find that, in the 4n+2 EPs, there are two prominent low-lying one-photon excitations, while in 4n EPs, there is only one such excitation. We also find that 4n+2 EPs have large two-photon absorption cross sections compared to 4n EPs. The charge density rearrangement in the one-photon excited state is mostly at the pyrrole nitrogen site and at the meso carbon sites. In the two-photon states, the charge density rearrangement occurs mostly at the aza-ring sites. In the one-photon state, the C-C bond length in aza rings shows a tendency to become uniform. In the two-photon state, the bond distortions are on C-N bonds of the pyrrole ring and the adjoining C-C bonds which connect the pyrrole ring to the aza or meso carbon sites.

Constraining complex aquifer geometry with geophysics (2-D ERT and MRS measurements) for stochastic modelling of groundwater flow

Stochastic modelling is a useful way of simulating complex hard-rock aquifers as hydrological properties (permeability, porosity etc.) can be described using random variables with known statistics. However, very few studies have assessed the influence of topological uncertainty (i.e. the variability of thickness of conductive zones in the aquifer), probably because it is not easy to retrieve accurate statistics of the aquifer geometry, especially in hard rock context. In this paper, we assessed the potential of using geophysical surveys to describe the geometry of a hard rock-aquifer in a stochastic modelling framework. The study site was a small experimental watershed in South India, where the aquifer consisted of a clayey to loamy-sandy zone (regolith) underlain by a conductive fissured rock layer (protolith) and the unweathered gneiss (bedrock) at the bottom. The spatial variability of the thickness of the regolith and fissured layers was estimated by electrical resistivity tomography (ERT) profiles, which were performed along a few cross sections in the watershed. For stochastic analysis using Monte Carlo simulation, the generated random layer thickness was made conditional to the available data from the geophysics. In order to simulate steady state flow in the irregular domain with variable geometry, we used an isoparametric finite element method to discretize the flow equation over an unstructured grid with irregular hexahedral elements. The results indicated that the spatial variability of the layer thickness had a significant effect on reducing the simulated effective steady seepage flux and that using the conditional simulations reduced the uncertainty of the simulated seepage flux. As a conclusion, combining information on the aquifer geometry obtained from geophysical surveys with stochastic modelling is a promising methodology to improve the simulation of groundwater flow in complex hard-rock aquifers. (C) 2013 Elsevier B.V. All rights reserved.

Strange freezeout

We argue that known systematics of hadron cross sections may cause different particles to freeze out of the fireball produced in heavy-ion collisions at different times. We find that a simple model with two freezeout points is a better description of data than that with a single freezeout, while still remaining predictive. The resulting fits seem to present constraints on the late stage evolution of the fireball, including the tantalizing possibility that the QCD chiral transition influences the yields at root S = 2700 GeV and the QCD critical point those at root S = 17.3 GeV. (C) 2013 Elsevier B.V. All rights reserved.

Controlling Light Absorption in Charge-Separating Core/Shell Semiconductor Nanocrystals

Semiconductor nanocrystals of different formulations have been extensively studied for use in thin-film photovoltaics. Materials used in such devices need to satisfy the stringent requirement of having large absorption cross sections. Hence, type-II semiconductor nanocrystals that are generally considered to be poor light absorbers have largely been ignored. In this article, we show that type-II semiconductor nanocrystals can be tailored to match the light-absorption abilities of other types of nanostructures as well as bulk semiconductors. We synthesize type-II ZnTe/CdS core/shell nanocrystals. This material is found to exhibit a tunable band gap as well as absorption cross sections that are comparable to (die. This result has significant implications for thin-film photovoltaics, where the use of type-II nanocrystals instead of pure semiconductors can improve charge separation while also providing a much needed handle to regulate device composition.

A model for probing large distance behaviour in high energy collisions

We apply to total cross-sections our model for soft gluon resummation in the infrared region. The model aims to probe large distance interactions in QCD. Our ansatz for an effective coupling for gluons and quarks in the infrared region follows an inverse power law which is singular but integrable. In the context of an eikonal formalism with QCD mini-jets, we study total hadronic cross-sections for protons, pions, photons. We estimate the total inelastic cross-section at LHC comparing with recent measurements and update previous results for survival probability.

Probing the flavor violating scalar top quark signal at the LHC

The Large Hadron Collider (LHC) has completed its run at 8 TeV with the experiments ATLAS and CMS having collected about 25 fb(-1) of data each. Discovery of a light Higgs boson coupled with lack of evidence for supersymmetry at the LHC so far, has motivated studies of supersymmetry in the context of naturalness with the principal focus being the third generation squarks. In this work, we analyze the prospects of the flavor violating decay mode (t) over tilde (1) -> c chi(0)(1) at 8 and 13 TeV center-of-mass energy at the LHC. This channel is also relevant in the dark matter context for the stop-coannihilation scenario, where the relic density depends on the mass difference between the lighter stop quark ((t) over tilde (1)) and the lightest neutralino (chi(0)(1)) states. This channel is extremely challenging to probe, especially for situations when the mass difference between the lighter stop quark and the lightest neutralino is small. Using certain kinematical properties of signal events we find that the level of backgrounds can be reduced substantially. We find that the prospect for this channel is limited due to the low production cross section for top squarks and limited luminosity at 8 TeV, but at the 13 TeV LHC with 100 fb(-1) luminosity, it is possible to probe top squarks with masses up to similar to 450 GeV. We also discuss how the sensitivity could be significantly improved by tagging charm jets.

Two-pion low-energy contribution to the muon g-2 with improved precision from analyticity and unitarity

The two-pion contribution from low energies to the muon magnetic moment anomaly, although small, has a large relative uncertainty since in this region the experimental data on the cross sections are neither sufficient nor precise enough. It is therefore of interest to see whether the precision can be improved by means of additional theoretical information on the pion electromagnetic form factor, which controls the leading-order contribution. In the present paper, we address this problem by exploiting analyticity and unitarity of the form factor in a parametrization-free approach that uses the phase in the elastic region, known with high precision from the Fermi-Watson theorem and Roy equations for pi pi elastic scattering as input. The formalism also includes experimental measurements on the modulus in the region 0.65-0.70 GeV, taken from the most recent e(+)e(-) ->pi(+)pi(-) experiments, and recent measurements of the form factor on the spacelike axis. By combining the results obtained with inputs from CMD2, SND, BABAR, and KLOE, we make the predictions a(mu)(pi pi,LO)2m(pi), 0.30 GeV] = (0.553 +/- 0.004) x 10(-10) and a(mu)(pi pi,LO)0.30 GeV; 0.63 GeV] = (133.083 +/- 0.837) x 10(-10). These are consistent with the other recent determinations and have slightly smaller errors.

RES-TOCSY: A facile approach for accurate determination of magnitudes, and relative signs of (n)J(HF)

The RES-TOCSY experiment for accurate determination of heteronuclear (n)J(HF) is reported. The main feature of the proposed technique is the accurate measurement of magnitudes of heteronuclear couplings from the displacement of cross sections of the 2D spectrum and their relative signs from the slopes of their displacement vectors. The experiment is highly advantageous as the couplings of smaller magnitudes hidden within line widths could also be accurately determined, and also in situations when the spectrum does not display any coupling fine structures. The efficient utility of the developed pulse sequence is unambiguously established on fluorine containing aromatic and aliphatic molecules. (C) 2014 Elsevier B.V. All rights reserved.

Improvements to the Froissart bound from AdS/CFT

In this paper we consider the issue of the Froissart bound on the high energy behaviour of total cross sections. This bound, originally derived using principles of analyticity of scattering amplitudes, is seen to be satisfied by all the available experimental data on total hadronic cross sections. At strong coupling, gauge/gravity duality has been used to provide some insights into this behaviour. In this work, we find the subleading terms to the so-derived Froissart bound from AdS/CFT. We find that a (ln s/s0) term is obtained, with a negative coefficient. We see that the fits to the currently available data confirm improvement in the fits due to the inclusion of such a term, with the appropriate sign. (C) 2015 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license.

Analysis of Transverse Shear Strains in Pre-Twisted Thick Beams using Variational Asymptotic Method

The cross-sectional stiffness matrix is derived for a pre-twisted, moderately thick beam made of transversely isotropic materials and having rectangular cross sections. An asymptotically-exact methodology is used to model the anisotropic beam from 3-D elasticity, without any further assumptions. The beam is allowed to have large displacements and rotations, but small strain is assumed. The strain energy is computed making use of the beam constitutive law and kinematical relations derived with the inclusion of geometrical nonlinearities and an initial twist. The energy functional is minimized making use of the Variational Asymptotic Method (VAM), thereby reducing the cross section to a point on the beam reference line with appropriate properties, forming a 1-D constitutive law. VAM is a mathematical technique employed in the current problem to rigorously split the 3-D analysis of beams into two: a 2-D analysis over the beam cross-sectional domain, which provides a compact semi-analytical form of the properties of the cross sections, and a nonlinear 1-D analysis of the beam reference curve. In this method, as applied herein, the cross-sectional analysis is performed asymptotically by taking advantage of a material small parameter and two geometric small parameters. 3-D strain components are derived using kinematics and arranged in orders of the small parameters. Closed-form expressions are derived for the 3-D non-linear warping and stress fields. Warping functions are obtained by the minimization of strain energy subject to certain set of constraints that render the 1-D strain measures well-defined. The zeroth-order 3-D warping field thus yielded is then used to integrate the 3-D strain energy density over the cross section, resulting in the 1-D strain energy density, which in turn helps identify the corresponding cross-sectional stiffness matrix. The model is capable of predicting interlaminar and transverse shear stresses accurately up to first order.

Unified Continuum Damage Model for Matrix Cracking in Composite Rotor Blades

This paper deals with modeling of the first damage mode, matrix micro-cracking, in helicopter rotor/wind turbine blades and how this effects the overall cross-sectional stiffness. The helicopter/wind turbine rotor system operates in a highly dynamic and unsteady environment leading to severe vibratory loads present in the system. Repeated exposure to this loading condition can induce damage in the composite rotor blades. These rotor/turbine blades are generally made of fiber-reinforced laminated composites and exhibit various competing modes of damage such as matrix micro-cracking, delamination, and fiber breakage. There is a need to study the behavior of the composite rotor system under various key damage modes in composite materials for developing Structural Health Monitoring (SHM) system. Each blade is modeled as a beam based on geometrically non-linear 3-D elasticity theory. Each blade thus splits into 2-D analyzes of cross-sections and non-linear 1-D analyzes along the beam reference curves. Two different tools are used here for complete 3-D analysis: VABS for 2-D cross-sectional analysis and GEBT for 1-D beam analysis. The physically-based failure models for matrix in compression and tension loading are used in the present work. Matrix cracking is detected using two failure criterion: Matrix Failure in Compression and Matrix Failure in Tension which are based on the recovered field. A strain variable is set which drives the damage variable for matrix cracking and this damage variable is used to estimate the reduced cross-sectional stiffness. The matrix micro-cracking is performed in two different approaches: (i) Element-wise, and (ii) Node-wise. The procedure presented in this paper is implemented in VABS as matrix micro-cracking modeling module. Three examples are presented to investigate the matrix failure model which illustrate the effect of matrix cracking on cross-sectional stiffness by varying the applied cyclic

Light stop in the MSSM after LHC Run 1

The discovery of a Higgs boson with a mass of 126 GeV at the LHC when combined with the non-observation of new physics both in direct and indirect searches imposes strong constraints on supersymmetric models and in particular on the top squark sector. The experiments for direct detection of dark matter have provided with yet more constraints on the neutralino LSP mass and its interactions. After imposing limits from the Higgs, flavour and dark matter sectors, we examine the feasibility for a light stop in the context of the pMSSM, in light of current results for stop and other SUSY searches at the LHC. We only require that the neutralino dark matter explains a fraction of the cosmologically measured dark matter abundance. We find that a stop with mass below similar to 500 GeV is still allowed. We further study various probes of the light stop scenario that could be performed at the LHC Run-II either through direct searches for the light and heavy stop, or SUSY searches not currently available in simplified model results. Moreover we study the characteristics of heavy Higgs for the points in the parameter space allowed by all the available constraints and illustrate the region with large cross sections to fermionic or electroweakino channels. Finally we show that nearly all scenarios with a small stop-LSP mass difference will be tested by Xenon1T provided the NLSP is a chargino, thus probing a region hard to access at the LHC.

NON-DIMENSIONAL KINETOELASTOSTATIC MAPS FOR COMPLIANT MECHANISMS

How do we assess the capability of a compliant mechanism of given topology and shape? The kinetoelastostatic maps proposed in this paper help answer this question. These maps are drawn in 2D using two non-dimensional quantities, one capturing the nonlinear static response and the other the geometry, material, and applied forces. Geometrically nonlinear finite element analysis is used to create the maps for compliant mechanisms consisting of slender beams. In addition to the topology and shape, the overall proportions and the proportions of the cross-sections of the beam segments are kept fixed for a map. The finite region of the map is parameterized using a non-dimensional quantity defined as the slenderness ratio. The shape and size of the map and the parameterized curves inside it indicate the complete kinetoelastostatic capability of the corresponding compliant mechanism of given topology, shape, and fixed proportions. Static responses considered in this paper include input/output displacement, geometric amplification, mechanical advantage, maximum stress, etc. The maps can be used to compare mechanisms, to choose a suitable mechanism for an application, or re-design as may be needed. The usefulness of the non-dimensional maps is presented with multiple applications of different variety. Non-dimensional portrayal of snap-through mechanisms is one such example. The effect of the shape of the cross-section of the beam segments and the role of different segments in the mechanism as well as extension to 3D compliant mechanisms, the cases of multiple inputs and outputs, and moment loads are also explained. The effects of disproportionate changes on the maps are also analyzed.

H2O-CH4 and H2S-CH4 complexes: a direct comparison through molecular beam experiments and ab initio calculations

New molecular beam scattering experiments have been performed to measure the total ( elastic plus inelastic) cross sections as a function of the velocity in collisions between water and hydrogen sulfide projectile molecules and the methane target. Measured data have been exploited to characterize the range and strength of the intermolecular interaction in such systems, which are of relevance as they drive the gas phase molecular dynamics and the clathrate formation. Complementary information has been obtained by rotational spectra, recorded for the hydrogen sulfide-methane complex, with a pulsed nozzle Fourier transform microwave spectrometer. Extensive ab initio calculations have been performed to rationalize all the experimental findings. The combination of experimental and theoretical information has established the ground for the understanding of the nature of the interaction and allows for its basic components to be modelled, including charge transfer, in these weakly bound systems. The intermolecular potential for H2S-CH4 is significantly less anisotropic than for H2O-CH4, although both of them have potential minima that can be characterized as `hydrogen bonded'.

DLTS analysis of amphoteric interface defects in high-TiO2 MOS structures prepared by sol-gel spin-coating

High-kappa TiO2 thin films have been fabricated from a facile, combined sol-gel spin - coating technique on p and n type silicon substrate. XRD and Raman studies headed the existence of anatase phase of TiO2 with a small grain size of 18 nm. The refractive index `n' quantified from ellipsometry is 2.41. AFM studies suggest a high quality, pore free films with a fairly small surface roughness of 6 angstrom. The presence of Ti in its tetravalent state is confirmed by XPS analysis. The defect parameters observed at the interface of Si/TiO2 were studied by capacitance - voltage (C - V) and deep level transient spectroscopy (DLTS). The flat - band voltage (V-FB) and the density of slow interface states estimated are -0.9, -0.44 V and 5.24x10(10), 1.03x10(11) cm(-2); for the NMOS and PMOS capacitors, respectively. The activation energies, interface state densities and capture cross -sections measured by DLTS are E-V + 0.30, E-C - 0.21 eV; 8.73x10(11), 6.41x10(11) eV(-1) cm(-2) and 5.8x10(-23), 8.11x10(-23) cm(2) for the NMOS and PMOS structures, respectively. A low value of interface state density in both P-and N-MOS structures makes it a suitable alternate dielectric layer for CMOS applications. And also very low value of capture cross section for both the carriers due to the amphoteric nature of defect indicates that the traps are not aggressive recombination centers and possibly can not contribute to the device operation to a large extent. (C) 2015 Author(s).